Physical Sciences and Mathematics Commons^™

70. Obituary, Herman F. Mark, Otto Vogl

Otto Vogl

No abstract provided.

Royal Institute Of Technology: Department Of Polymer Technology, Otto Vogl, Ann Christine Albertsson

Otto Vogl

No abstract provided.

Computational Neural Networks In Chemistry: Model Free Mapping Devices For Predicting Chemical Reactivity From Molecular Structure, David Wayne Elrod

Dissertations

Computational neural networks (CNNs) are a computational paradigm inspired by the brain’s massively parallel network of highly interconnected neurons. The power of computational neural networks derives not so much from their ability to model the brain as from their ability to learn by example and to map highly complex, nonlinear functions, without the need to explicitly specify the functional relationship. Two central questions about CNNs were investigated in the context of predicting chemical reactions: (1) the mapping properties of neural networks and (2) the representation of chemical information for use in CNNs.

Chemical reactivity is here considered an example of …

Synthesis Of Symmetric And "Mixed-Ligand" Homocyclopentadienyl Ruthenocenes, John Adjeiku Amanfu

Masters Theses

No abstract provided.

Behavior Of Chlorine & Sulfur During Coal Pyrolysis & Combustion, Dakang Shao

Masters Theses & Specialist Projects

The behavior of chlorine and sulfur in Illinois coals and during pyrolysis and combustion their forms in the coals were evaluated by combined Thermogravimetry/Fourier Transform Infrared Spectroscopy/ Ion Chromatography (TG/FTIR/IC) techniques. It was found that more than 90% of chlorine in Illinois coals was liberated as HC1 gas during pyrolysis and combustion in the temperature range of approximately 3000 - 600°C, with the amount reaching the maximum around 440°C. Similarity of the HC1 and NH3 release profiles during pyrolysis of IBC-109 indicates that the forms of chlorine in coal is associated closely with the forms of nitrogen, and that the …

Dynamic Nmr Study Of Bond Rotational Activation Parameters In Micelles, Dietmar A. Leitner

Dissertations and Theses

The behavior of surfactants in solution has been and still is of scientific, technological, and industrial interest. The micelle forming compounds sodium N-( octyloxycarbonyl)sarcosinate (NaOcSarc), and sodium N-(decyloxycarbonyl)sarcosinate (NaDecSarc) show in aqueous solution two ¹H NMR N-methyl peaks arising from a possible cis- or trans-conformation. The relative population of the N-methyl peaks depends mostly on the concentration of surfactant indicating micelle formation. Upon heating the two peaks start to coalesce and finally appear as one single peak. The temperature range in which this phenomenon occurs is from 25°C to 65°C. The primary interest of this study was to determine …

Fragment Rotational State Distributions From The Dissociation Of Neibr: Experimental And Theoretical Results, Thomas Alex Stephenson

Chemistry & Biochemistry Faculty Works

The IBr fragment rotational state distributions that result when the NeIBr van der Waals molecule undergoes vibrational predissociation have been measured in a pump-probe laser-induced fluorescence experiment. Independent of initial vibrational state and the number of quanta of vibrational energy lost from the I-Br coordinate, the rotational distributions extend over the full range of energetically accessible states. From the observation of energetic constraints on the rotational distribution, the dissociation energy (D0) is calculated to be 65.5 +/- 1.2 cm-1 for the A electronic state, v=16. For the X electronic state, v=0, D0=71.8 +/- 1.2 cm-1. Quantum mechanical bound state calculations …

Π-Bond Strengths Of H2x=Yh2: X = Ge Or Sn, And Y = C, Si, Ge, Or Sn, Theresa L. Windus, Mark S. Gordon

Mark S. Gordon

The molecular structures and 1r-bond strengths are determined using both MP2 and MCSCF + CI energies for a series of H2X=YH2 compounds, where X = Ge or Sn and Y = C, Si, Ge, or Sn. These strengths are estimated both by evaluating the rotation barriers and by investigating the appropriate thermochemical cycles. The results show that C > Si ,.., Ge > Sn in their ability to form The molecular structures and 1r-bond strengths are determined using both MP2 and MCSCF + CI energies for a series of H2X=YH2 compounds, where X = Ge or Sn and Y = C, Si, …

Polymer Science In Finland, Otto Vogl, Johan J. Lindberg, Franciska Sundholm

Otto Vogl

No abstract provided.

71. Otto Vogl, David A. Tirrell

Otto Vogl

No abstract provided.

Intermediate Mass Fragment Emission As A Probe Of Nuclear Dynamics, D. R. Bowman, C. M. Mader, Graham F. Peaslee, W. Bauer, N. Carlin, R. T. De Souza, C. K. Gelbke, W. G. Gong, Y. D. Kim, M. A. Lisa, W. G. Lynch, L. Phair, M. B. Tsang, C. Williams, N. Colonna, K. Hanold, M. A. Mcmahan, G. J. Wozniak, L. G. Moretto, W. A. Friedman

Faculty Publications

Element distributions and fragment multiplicity distributions have been measured for E/A=50 MeV Xe129+12C, Al27, V51, Cunat, Y89, and Au197 reactions using a low threshold 4π detector. Both distributions show a strong correlation with the detected charged particle multiplicity and a large degree of target independence. The measured distributions are compared with hybrid model calculations which incorporate important dynamical aspects in both the preequilibrium and statistical emission phases. Results of these calculations are in reasonable agreement with the data. However, uncertainties with regard to the compressibility of nuclear matter remain due to uncertainties in the coupling of the two models.

Identification Of The Nd Δ And Σ States And The 1,3Φ←←X  3Σ− G Transition Of O2 By Resonant Multiphoton Ionization, Robert J. Yokelson, R. J. Lipert, W. A. Chupka

Chemistry and Biochemistry Faculty Publications

Spectra of the 3dRydberg state region of O₂ have been obtained by two‐photon resonant ionization of the ground electronic state. By varying the rotational distribution and radiation polarization, all observed bands were identified and attributed to excitation of Σ, Δ, and Φ states. Earlier assignments were corrected. The Δ and Φ assignments are complete while the Σ assignments are so far incomplete.

Identification Of The Ns And Nd Rydberg States Of O2 For N=3–5, Robert J. Yokelson, R. J. Lipert, W. A. Chupka

Chemistry and Biochemistry Faculty Publications

The 4s‐3d and 5s‐4dRydberg complexes of diatomic oxygen have been studied by (2+1) resonance‐enhanced multiphoton ionization of the X  ³∑ _g ⁻ ground state of O₂. We have located and identified at least two vibrational levels of each of the following states: Three of four expected 4sσ Π states; all four expected 5sσ Π states; 18 of 22 expected 3d states (with only the states of the 3dσ orbital remaining unobserved); and 5 of the 10 predicted 4dπ states. State assignments …

A Mössbauer Effect Study Of The Microscopic Magnetic Properties Of Nd₂Fe₁₇ And Nd₂Fe₁₇N₂.₆, Gary J. Long, Oran Allan Pringle, Fernande Grandjean, K. H. J. Buschow

Chemistry Faculty Research & Creative Works

The Mössbauer spectra of Nd₂Fe₁₇ and Nd ₂Fe₁₇N_2.6 have been measured at various temperatures between 78 and 295 K and analyzed with a model that is based on the Wigner-Seitz cell environment of each iron site, the orientation of the magnetization, and the magnetic moments as determined from either neutron-diffraction measurements or band-structure calculations. Upon nitrogenation of Nd₂Fe₁₇, the weighted average isomer shift increases from 0.060 to 0.164 mm/s and further the isomer shifts of the four crystallographically distinct sites increase in agreement with the increase observed in their …

Synthesis Of Bisphenol A Bis-2-Hydroxypropylmethacrylate (Bisgma) And Diethylchlorophosphate And 2-Hydroxyethylmethacrylate (Decp-Hema) And Preparation Of Dental Adhesives, Da Xie

Theses

BisGMA and DECP-HEMA were separately synthesized from Bisphenol A and glycidyl methacrylate and from diethylchlorophosphate and 2-hydroxyethyl-methacrylate. The structure of the monomer, BisGMA, was further analyzed by means of chromatography, VPO, IR, FTIR and GC-MASS.

Based on the main monomers, BisGMA, DECP-HEMA and an organosilane compound, a dental adhesive has been formulated. Although the tervile strength of the adhesive has been found to be not as good as the adhesive formulated by a previous worker (student), its applicability to teeth is more suitable for clinic practice.

Impact Parameter Filters For 36ar + 197au Collisions At E/A = 50, 80 And 110 Mev, L. Phair, D. R. Bowman, C. K. Gelbke, W. G. Gong, Y. D. Kim, M. A. Lisa, W. G. Lynch, Graham F. Peaslee, R. T. De Souza, M. B. Tsang, F. Zhu

Faculty Publications

Collisions between 36Ar projectiles and 197Au target nuclei at have been studied with the MSU Miniball, a 4π phoswich array with a low detection threshold. Various impact-parameter filters, based upon total charged-particle multiplicity, transverse energy, midrapidity charge and multiplicity of emitted hydrogen nuclei, are compared and cross-correlated. The relative selectivity of each prescription for small impact-parameter collisions is evaluated by assessing the suppression of fast-particle emission at forward angles.

Characterization Of The Electrochemical Interface By Infrared Spectroscopy, Mark Anderson

Mark R. Anderson

No abstract is available at this time.

Nio(100) Valence-Band Density Of States During Hydrogen Reduction , K.W. Wulser, B.P. Hearty, Marjorie Langell

Marjorie A. Langell Publications

Photoelectron spectroscopy with incident photons of 40–120 eV has been used to determine the valence-band structure of NiO(100) as the surface undergoes slow hydrogen reduction. Low pressure and moderate temperature conditions (1.3×10^-2 Pa and 625 K) allow oxygen to be removed from the near-surface region with a minimal disruption in the NiO(100) substrate. Both NiO(100) ultraviolet photoemission spectroscopy (UPS) and low-energy electron-diffraction features persist at NiO(100) reduced surfaces throughout the reduction process. In addition, reduced nickel features slowly grow into the UP spectra, with the most intense peak found in the NiO band gap. Chemisorbed hydrogen, hydroxyls, and oxygen …

Uncatalyzed Peptide Bond Formation In The Gas Phase, Jan H. Jensen, Kim K. Balgridge, Mark S. Gordon

Mark S. Gordon

Several levels of electronic structure theory are used to analyze the formation of a peptide bond between two glycine molecules. Both a stepwise and concerted mechanism were considered. The energetic requirements for the stepwise and concerted mechanisms are essentially the same within the expected accuracy of the methods used. A simpler model system comprised of formic acid and ammonia is found to provide a good representation of the essential features of dipeptide formation. Total electron densities and localized molecular orbitals are used to interpret the mechanisms.

Iupac Conference On “New Polymers”, Kyoto, Japan, Otto Vogl, Yoshiki Chujo

Otto Vogl

No abstract provided.

Use Of High-Energy Radiation For Degradation Of Environmental Pollutants, Robert D. Guthrie, Manjiri Patwardhan

KWRRI Research Reports

The purpose of this project was to explore the advantages and/or limitations of high-energy radiation treatment as a method for degrading organic pollutants, particularly aryl halides, in an aqueous medium. We have done analyses of ⁶⁰Co-irradiated samples and kinetic studies using pulsed electron beams. For aryl halides containing no more than two fused rings, the main products detected are those of simple halogen replacement by hydrogen, although the amount of aryl halide destroyed was always greater than the total amount of products detected. To accomplish halogen replacement by H, the reaction solvent may not be pure water but must …

Interferences Of N-Chloroorganic Compounds In Free Chlorine Determination, Sushma H. Gandhi

Chemistry & Biochemistry Theses & Dissertations

Various N-chlorinated organic compounds give positive responses to the analytical methods used to determine free chlorine. The present work quantifies interferences due to N-chloroisoleucine, N-chloropiperidine and N-chloro-2-methylbutyraldiminein the free chlorine determination by amperometry. These N-chloroorganic compounds were also studied for the recovery in response by the indicator electrode in amperometric titrimetry. The total chlorine content of the chloroaldimines derived from the chlorination of the amino acids, alanine, glutamic acid, glycine, isoleucine, leucine, phenylalanine, serine, valine, and those of dipeptides, alanylvaline and glycylleucine, was determined by amperometry and DPD-FAS titrimetry. The two methods were compared and evaluated with respect to recovery …

Fluctuations In Multifragment Decays, L. Phair, M. A. Lisa, D. R. Bowman, C. K. Gelbke, W. G. Gong, Y. D. Kim, W. G. Lynch, Graham F. Peaslee, H. Schulz, R. T. De Souza, M. B. Tsang, F. Zhu

Faculty Publications

An analysis of charged particle distributions is performed to search for large fluctuations and signals of intermittency in reactions at E/A=35–110 MeV. When the effects of impact-parameter averaging are reduced by appropriate cuts on the total transverse energy, charged particle multiplicity distributions narrower than Poisson distributions are observed. Such distributions are inconsistent with intermittency signals of non-trivial origin.

Γ-Aminobutyric Acid, Catecholamine And Indoleamine Determinations From The Same Brain Region By High-Performance Liquid Chromatography With Electrochemical Detection., T. Champney, W. Hanneman, Michael Nichols

Michael A Nichols

A new procedure for the measurement of γ-aminobutyric acid, norepinephrine, dopamine, serotonin and 5-hydroxyindoleacetic acid from the same brain region was developed. In general, two separate high-performance liquid chromatographic runs were performed, one for the γ-aminobutyric acid determination and one for the determination of the monoamines. The electrochemical detection of γ-aminobutyric acid was determined by a new procedure that utilized a small aliquot of the brain sample prepared for monoamine measurement. This assay was linear and parallel between 6 and 200 ng per 20-μl injection with 5-aminovaleric acid utilized as an internal standard. Inter-assay variability averaged 5% throughout the assay …

Strategies Tor Designing A High-Valent Transition-Metal Silylidene Complex, Thomas R. Cundiari, Mark S. Gordon

Mark S. Gordon

The electronic structure of complexes arising from the formation of a double bond between a silylene ligand (Si(R)R') and a high-valent transition-metal fragment have been investigated using ab initio wave functions including the effects of electron correlation. Using the analogy of carbon, these complexes may be referred to as Scbrock-type silylenes or silylidenes. A prime motivation for this work is that complexes of this type, unlike their carbon analogues, have so far eluded attempts at experimental characterization. Several conclusions are reached as a result of these calculations. (a) The inclusion of electron correlation is necessary to adequately describe the MSi …

Second Pacific Polymer Conference In Otsu, Shiga, Japan, Otto Vogl, Tatsuki Kitayama, Koichi Hatada

Otto Vogl

No abstract provided.

The Immunosuppressive And Toxic Effects Of Fk-506 Are Mechanistically Related: Pharmacology Of A Novel Antagonist Of Fk-506 And Rapamycin, Francis J. Dumont, Mary Jo Staruch, Samuel L. Koprak, John Siekierka, C. Shirley Lin, Richard Harrison, Tonya Sewell, Victoria M. Kindt, Thomas R. Beattie, Matthew Wyvratt, Nolan H. Sigal

Department of Chemistry and Biochemistry Faculty Scholarship and Creative Works

FK-506 inhibits Ca2+-dependent transcription of lymphokine genes in T cells, and thereby acts as a powerful immunosuppressant. However, its potential therapeutic applications may be seriously limited by several side effects, including nephrotoxicity and neurotoxicity. At present, it is unclear whether these immunosuppressive and toxic effects result from interference with rehted biochemical processes. FK-506 is known to interact with FK-binding protein-12 (FKBP-12), an abundant cytosolic protein with cis.trans peptidyl-prolyl isomerase activity (PPlase) activity. Because rapamycin (RAP) similarly binds to FKBP-12, although it acts in a manner different from FK-506, by inhibiting T cell responses to lymphokines, such an interaction with FKBP-12 …

Drying Of Beulah-Zap Lignite, Karl S. Vorres, David L. Wertz, Vivak Malhotra, Yuhong Dang, J.T. Joseph, Ronald Fisher

Faculty Publications

Lignite dried in a stream of dry nitrogen at moderate temperatures (20-80-degrees-C) loses water in two distinguishable modes. The first mode represents about 80-85% of the loss of moisture. The second represents the other 15-20% lost under these conditions. The rate follows a unimolecular mechanism (like radioactive decay) for each mode. The activation energy for the first mode is close to the heat of vaporization of water. The rate is dependent upon the gas flow around the sample and the weight (or thickness) of the sample. Work at Amoco Oil Company indicated that the oil yield was higher for the …

34th Rocky Mountain Conference On Applied Spectroscopy

Rocky Mountain Conference on Magnetic Resonance

Program and registration information for the 34th annual meeting of the Rocky Mountain Conference on Applied Spectroscopy, co-sponsored by the Colorado Section of the American Chemical Society and the Rocky Mountain Section of the Society for Applied Spectroscopy. Held in Denver, Colorado, August 2-6, 1992.

Dispiro- 1,2,4,5-Tetraoxanes: A New Class Of Antimalarial Peroxides, Jonathan L. Vennerstrom, Hong-Ning Fu, Walter Reed Army Institute Of Research, Arba L. Ager Jr., James K. Wood

Chemistry Faculty Publications

Dispiro-l,2,4,5tetraoxanes2 -4 were synthesized as potential peroxide a n t h a l a* d drugs. They had curative activity against Plasmodium berghei in vivo at single doses of 320 and 640 mg/kg which confirms earlier unpublished data Moreover, artemisinin (1) and 4 had equivalent ED”s against P. berghei in vivo in the multiple-dose Thompson tat; neither showed any evidence of acute toxicity at total doses of more than 12 g/kg. Dispiro-l,2,4,5-tetraoxane 4 had IC₅₀’s comparable to those of 1 against Plasmodium falciparum clones in vitro. These results confirm the potential of dispiro-l,2,4,5-tetraoxanes as a new class of …